26-tert-butyl-N,N-bis(4-tert-butyl-2-methylphenyl)-23-dibenzofuran-1-yl-9-thia-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine;26-tert-butyl-N,N-bis(4-tert-butyl-2-methylphenyl)-23-dibenzofuran-4-yl-9-thia-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine;23-(4-tert-butyl-2-phenylphenyl)-9,9,26-trimethyl-N,N-bis(2-methylphenyl)-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine

C188H168B3N9O2S2 — CID 164987318

About 26-tert-butyl-N,N-bis(4-tert-butyl-2-methylphenyl)-23-dibenzofuran-1-yl-9-thia-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine;26-tert-butyl-N,N-bis(4-tert-butyl-2-methylphenyl)-23-dibenzofuran-4-yl-9-thia-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine;23-(4-tert-butyl-2-phenylphenyl)-9,9,26-trimethyl-N,N-bis(2-methylphenyl)-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine

26-tert-butyl-N,N-bis(4-tert-butyl-2-methylphenyl)-23-dibenzofuran-1-yl-9-thia-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine;26-tert-butyl-N,N-bis(4-tert-butyl-2-methylphenyl)-23-dibenzofuran-4-yl-9-thia-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine;23-(4-tert-butyl-2-phenylphenyl)-9,9,26-trimethyl-N,N-bis(2-methylphenyl)-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine (PubChem CID 164987318) has the molecular formula C188H168B3N9O2S2 and a molecular weight of 2682.04 g/mol. Its IUPAC name is 26-tert-butyl-N,N-bis(4-tert-butyl-2-methylphenyl)-23-dibenzofuran-1-yl-9-thia-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine;26-tert-butyl-N,N-bis(4-tert-butyl-2-methylphenyl)-23-dibenzofuran-4-yl-9-thia-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine;23-(4-tert-butyl-2-phenylphenyl)-9,9,26-trimethyl-N,N-bis(2-methylphenyl)-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine.

Molecular Properties

• Compound Name: 26-tert-butyl-N,N-bis(4-tert-butyl-2-methylphenyl)-23-dibenzofuran-1-yl-9-thia-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine;26-tert-butyl-N,N-bis(4-tert-butyl-2-methylphenyl)-23-dibenzofuran-4-yl-9-thia-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine;23-(4-tert-butyl-2-phenylphenyl)-9,9,26-trimethyl-N,N-bis(2-methylphenyl)-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine
• PubChem CID: 164987318
• Molecular Formula: C188H168B3N9O2S2
• Molecular Weight: 2682.04 g/mol
• Exact Mass: 2680.30
• IUPAC Name: 26-tert-butyl-N,N-bis(4-tert-butyl-2-methylphenyl)-23-dibenzofuran-1-yl-9-thia-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine;26-tert-butyl-N,N-bis(4-tert-butyl-2-methylphenyl)-23-dibenzofuran-4-yl-9-thia-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine;23-(4-tert-butyl-2-phenylphenyl)-9,9,26-trimethyl-N,N-bis(2-methylphenyl)-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine
• SMILES: Cc1cc(C(C)(C)C)ccc1N(c1ccc2c(c1)N(c1cccc3c1oc1ccccc13)c1cc(C(C)(C)C)cc3c1B2c1cccc2c4sc5ccccc5c4n-3c12)c1ccc(C(C)(C)C)cc1C.Cc1cc(C(C)(C)C)ccc1N(c1ccc2c(c1)N(c1cccc3oc4ccccc4c13)c1cc(C(C)(C)C)cc3c1B2c1cccc2c4sc5ccccc5c4n-3c12)c1ccc(C(C)(C)C)cc1C.Cc1cc2c3c(c1)-n1c4c(c5cccc(c51)B3c1ccc(N(c3ccccc3C)c3ccccc3C)cc1N2c1ccc(C(C)(C)C)cc1-c1ccccc1)C(C)(C)c1ccccc1-4
• InChI: InChI=1S/2C64H58BN3OS.C60H52BN3/c1-37-32-39(62(3,4)5)26-30-49(37)66(50-31-27-40(33-38(50)2)63(6,7)8)42-28-29-47-52(36-42)67(51-23-17-20-44-43-18-12-14-24-55(43)69-60(44)51)53-34-41(64(9,10)11)35-54-57(53)65(47)48-22-16-21-46-58(48)68(54)59-45-19-13-15-25-56(45)70-61(46)59;1-37-32-39(62(3,4)5)26-30-48(37)66(49-31-27-40(33-38(49)2)63(6,7)8)42-28-29-46-51(36-42)67(50-22-17-24-55-57(50)43-18-12-14-23-54(43)69-55)52-34-41(64(9,10)11)35-53-58(52)65(46)47-21-16-20-45-59(47)68(53)60-44-19-13-15-25-56(44)70-61(45)60;1-37-33-53-56-54(34-37)64-57-44(55-58(64)43-23-14-15-25-46(43)60(55,7)8)24-18-26-48(57)61(56)47-31-30-42(62(49-27-16-12-19-38(49)2)50-28-17-13-20-39(50)3)36-52(47)63(53)51-32-29-41(59(4,5)6)35-45(51)40-21-10-9-11-22-40/h2*12-36H,1-11H3;9-36H,1-8H3
• InChIKey: GIOWTKCSBZMVHF-UHFFFAOYSA-N
• XLogP: 46.89
• TPSA: 60.51 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 204
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2682.04
LogP ≤ 5	46.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 26-tert-butyl-N,N-bis(4-tert-butyl-2-methylphenyl)-23-dibenzofuran-1-yl-9-thia-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine;26-tert-butyl-N,N-bis(4-tert-butyl-2-methylphenyl)-23-dibenzofuran-4-yl-9-thia-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine;23-(4-tert-butyl-2-phenylphenyl)-9,9,26-trimethyl-N,N-bis(2-methylphenyl)-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine?

The IUPAC name of 26-tert-butyl-N,N-bis(4-tert-butyl-2-methylphenyl)-23-dibenzofuran-1-yl-9-thia-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine;26-tert-butyl-N,N-bis(4-tert-butyl-2-methylphenyl)-23-dibenzofuran-4-yl-9-thia-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine;23-(4-tert-butyl-2-phenylphenyl)-9,9,26-trimethyl-N,N-bis(2-methylphenyl)-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine (CID 164987318) is 26-tert-butyl-N,N-bis(4-tert-butyl-2-methylphenyl)-23-dibenzofuran-1-yl-9-thia-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine;26-tert-butyl-N,N-bis(4-tert-butyl-2-methylphenyl)-23-dibenzofuran-4-yl-9-thia-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine;23-(4-tert-butyl-2-phenylphenyl)-9,9,26-trimethyl-N,N-bis(2-methylphenyl)-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine.

What is the SMILES notation for 26-tert-butyl-N,N-bis(4-tert-butyl-2-methylphenyl)-23-dibenzofuran-1-yl-9-thia-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine;26-tert-butyl-N,N-bis(4-tert-butyl-2-methylphenyl)-23-dibenzofuran-4-yl-9-thia-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine;23-(4-tert-butyl-2-phenylphenyl)-9,9,26-trimethyl-N,N-bis(2-methylphenyl)-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine?

The canonical SMILES for 26-tert-butyl-N,N-bis(4-tert-butyl-2-methylphenyl)-23-dibenzofuran-1-yl-9-thia-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine;26-tert-butyl-N,N-bis(4-tert-butyl-2-methylphenyl)-23-dibenzofuran-4-yl-9-thia-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine;23-(4-tert-butyl-2-phenylphenyl)-9,9,26-trimethyl-N,N-bis(2-methylphenyl)-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine is Cc1cc(C(C)(C)C)ccc1N(c1ccc2c(c1)N(c1cccc3c1oc1ccccc13)c1cc(C(C)(C)C)cc3c1B2c1cccc2c4sc5ccccc5c4n-3c12)c1ccc(C(C)(C)C)cc1C.Cc1cc(C(C)(C)C)ccc1N(c1ccc2c(c1)N(c1cccc3oc4ccccc4c13)c1cc(C(C)(C)C)cc3c1B2c1cccc2c4sc5ccccc5c4n-3c12)c1ccc(C(C)(C)C)cc1C.Cc1cc2c3c(c1)-n1c4c(c5cccc(c51)B3c1ccc(N(c3ccccc3C)c3ccccc3C)cc1N2c1ccc(C(C)(C)C)cc1-c1ccccc1)C(C)(C)c1ccccc1-4.

What is the InChIKey of 26-tert-butyl-N,N-bis(4-tert-butyl-2-methylphenyl)-23-dibenzofuran-1-yl-9-thia-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine;26-tert-butyl-N,N-bis(4-tert-butyl-2-methylphenyl)-23-dibenzofuran-4-yl-9-thia-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine;23-(4-tert-butyl-2-phenylphenyl)-9,9,26-trimethyl-N,N-bis(2-methylphenyl)-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine?

The InChIKey is GIOWTKCSBZMVHF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C64H58BN3OS.C60H52BN3/c1-37-32-39(62(3,4)5)26-30-49(37)66(50-31-27-40(33-38(50)2)63(6,7)8)42-28-29-47-52(36-42)67(51-23-17-20-44-43-18-12-14-24-55(43)69-60(44)51)53-34-41(64(9,10)11)35-54-57(53)65(47)48-22-16-21-46-58(48)68(54)59-45-19-13-15-25-56(45)70-61(46)59;1-37-32-39(62(3,4)5)26-30-48(37)66(49-31-27-40(33-38(49)2)63(6,7)8)42-28-29-46-51(36-42)67(50-22-17-24-55-57(50)43-18-12-14-23-54(43)69-55)52-34-41(64(9,10)11)35-53-58(52)65(46)47-21-16-20-45-59(47)68(53)60-44-19-13-15-25-56(44)70-61(45)60;1-37-33-53-56-54(34-37)64-57-44(55-58(64)43-23-14-15-25-46(43)60(55,7)8)24-18-26-48(57)61(56)47-31-30-42(62(49-27-16-12-19-38(49)2)50-28-17-13-20-39(50)3)36-52(47)63(53)51-32-29-41(59(4,5)6)35-45(51)40-21-10-9-11-22-40/h2*12-36H,1-11H3;9-36H,1-8H3.

What are the key properties of 26-tert-butyl-N,N-bis(4-tert-butyl-2-methylphenyl)-23-dibenzofuran-1-yl-9-thia-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine;26-tert-butyl-N,N-bis(4-tert-butyl-2-methylphenyl)-23-dibenzofuran-4-yl-9-thia-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine;23-(4-tert-butyl-2-phenylphenyl)-9,9,26-trimethyl-N,N-bis(2-methylphenyl)-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine?

26-tert-butyl-N,N-bis(4-tert-butyl-2-methylphenyl)-23-dibenzofuran-1-yl-9-thia-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine;26-tert-butyl-N,N-bis(4-tert-butyl-2-methylphenyl)-23-dibenzofuran-4-yl-9-thia-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine;23-(4-tert-butyl-2-phenylphenyl)-9,9,26-trimethyl-N,N-bis(2-methylphenyl)-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine has a molecular weight of 2682.04 g/mol, XLogP of 46.89, 13 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 26-tert-butyl-N,N-bis(4-tert-butyl-2-methylphenyl)-23-dibenzofuran-1-yl-9-thia-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine;26-tert-butyl-N,N-bis(4-tert-butyl-2-methylphenyl)-23-dibenzofuran-4-yl-9-thia-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine;23-(4-tert-butyl-2-phenylphenyl)-9,9,26-trimethyl-N,N-bis(2-methylphenyl)-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine is sourced from PubChem (CID 164987318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).